2-(4-methylphenyl)piperazine

• ChemBase ID: 66284
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1C(CNCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1NCCNC1
• InChI: InChI=1S/C11H16N2/c1-9-2-4-10(5-3-9)11-8-12-6-7-13-11/h2-5,11-13H,6-8H2,1H3
• InChIKey: FCNXNUWTNOYQME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)piperazine
• IUPAC Traditional name: 2-(4-methylphenyl)piperazine
• Synonyms: 2-(4-Methylphenyl)piperazine

Database IDs

• CAS Number: 65709-31-1
• MDL Number: MFCD05864675
• PubChem SID: 162103479
• PubChem CID: 21495223

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5736423
• LogD (pH = 7.4): -0.123892836
• Log P: 1.5688547
• Molar Refractivity: 54.7728 cm^3
• Polarizability: 21.824398 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%